Mass: 18.015 Da / Num. of mol.: 1538 / Source method: isolated from a natural source / Formula: H2O
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Experimental details
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Experiment
Experiment
Method: X-RAY DIFFRACTION / Number of used crystals: 1
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Sample preparation
Crystal
Density Matthews: 3.44 Å3/Da / Density % sol: 64.25 %
Crystal grow
Temperature: 282.1 K / Method: vapor diffusion, hanging drop / pH: 7.5 Details: 0.02 M sodium formate, 0.02 M ammonium acetate, 0.02 M sodium citrate (tribasic), 0.02 M sodium potassium tartrate, 0.02 M sodium oxamate, 0.05 M HEPES pH=7.5, 0.05 M MOPS pH=7.5, 20% glycerol, and 10% PEG 4000 Temp details: 9 C
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Data collection
Diffraction
Mean temperature: 80 K / Ambient temp details: liquid nitrogen flow
Type: DECTRIS EIGER X 9M / Detector: PIXEL / Date: Aug 22, 2017
Radiation
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.07822 Å / Relative weight: 1
Reflection
Resolution: 2.04→80.7 Å / Num. obs: 200362 / % possible obs: 90.8 % / Redundancy: 4.1 % / Net I/σ(I): 9.8
Reflection shell
Resolution: 2.05→2.103 Å
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0158
refinement
HKL-3000
datareduction
HKL-3000
datascaling
SHARP
phasing
Refinement
Resolution: 2.05→25 Å / Cor.coef. Fo:Fc: 0.958 / Cor.coef. Fo:Fc free: 0.938 / SU B: 4.417 / SU ML: 0.117 / Cross valid method: THROUGHOUT / ESU R: 0.174 / ESU R Free: 0.161 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.23361
9774
5 %
RANDOM
Rwork
0.19459
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obs
0.19652
187537
90.77 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: BABINET MODEL WITH MASK